1-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 345528
• 分子式: C21H24F3N5O2
• 平均质量: 435.4427696
• 单一同位素质量: 435.18820969
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(n2c(nc3c2ccc(C(F)(F)F)c3)COC)CC1
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)c1cc(nn1C)C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C21H24F3N5O2/c1-13-10-18(27(2)26-13)20(30)28-8-6-15(7-9-28)29-17-5-4-14(21(22,23)24)11-16(17)25-19(29)12-31-3/h4-5,10-11,15H,6-9,12H2,1-3H3
• InChIKey: NVQCNAIQGSOQGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-2-(methoxymethyl)-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 1-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-2-(methoxymethyl)-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8675659
• LogD (pH = 7.4): 1.8966928
• Log P: 1.897078
• 摩尔折射率: 120.4982 cm^3
• 极化性: 41.330456 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.61
• LOG S: -6.25
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 3